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Ag4Br(ClF)2

Alexandria ALEX

Alex-ID: agm004557752 · Space group: C2/m (#12)

Basic Information

Formula
Ag4Br(ClF)2
Alex-ID
agm004557752
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.91
ų
Cell a
3.8866
Å
Cell b
9.1927
Å
Cell c
6.2183
Å
α angle
87.40
°
β angle
90.00
°
γ angle
102.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Br(ClF)2
Ag
4.00 · 44.4%
Br
1.00 · 11.1%
Cl
2.00 · 22.2%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.8716
eV/atom
Corrected total energy
-26.2708
eV
Raw total energy
-26.2708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_255_spg12

Decomposition

Ag2BrF2 AgCl

Computed at

2022-06-19 13:39:39.304049

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004557752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004557752
data_agm004557752
_cell_length_a     3.88656
_cell_length_b     9.19266
_cell_length_c     6.21835
_cell_angle_alpha  87.39716
_cell_angle_beta   90.00000
_cell_angle_gamma  102.20410
_cell_volume       216.91258
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ag1 Ag 0.77416 0.54832 0.76040 1.00000
  Ag2 Ag 0.22584 0.45168 0.23960 1.00000
  Ag3 Ag 0.41319 0.82638 0.19415 1.00000
  Ag4 Ag 0.58681 0.17362 0.80585 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.85223 0.70446 0.42061 1.00000
  Cl2 Cl 0.14777 0.29554 0.57939 1.00000
  F1 F 0.31191 0.62382 0.95057 1.00000
  F2 F 0.68809 0.37618 0.04943 1.00000
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